prop-2-ynyl nitrate

C3H3NO3 — CID 86583284

About prop-2-ynyl nitrate

prop-2-ynyl nitrate (PubChem CID 86583284) has the molecular formula C3H3NO3 and a molecular weight of 101.06 g/mol. Its IUPAC name is prop-2-ynyl nitrate.

Molecular Properties

• Compound Name: prop-2-ynyl nitrate
• PubChem CID: 86583284
• Molecular Formula: C3H3NO3
• Molecular Weight: 101.06 g/mol
• Exact Mass: 101.01
• IUPAC Name: prop-2-ynyl nitrate
• SMILES: C#CCO[N+](=O)[O-]
• InChI: InChI=1S/C3H3NO3/c1-2-3-7-4(5)6/h1H,3H2
• InChIKey: CTJUAVGJEZYQOF-UHFFFAOYSA-N
• XLogP: -0.17
• TPSA: 52.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 7
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	101.06
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl nitrate?

The IUPAC name of prop-2-ynyl nitrate (CID 86583284) is prop-2-ynyl nitrate.

What is the SMILES notation for prop-2-ynyl nitrate?

The canonical SMILES for prop-2-ynyl nitrate is C#CCO[N+](=O)[O-].

What is the InChIKey of prop-2-ynyl nitrate?

The InChIKey is CTJUAVGJEZYQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO3/c1-2-3-7-4(5)6/h1H,3H2.

What are the key properties of prop-2-ynyl nitrate?

prop-2-ynyl nitrate has a molecular weight of 101.06 g/mol, XLogP of -0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-ynyl nitrate is sourced from PubChem (CID 86583284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).